MMsINC Database Search


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MMsINC code: MMs02004074

Type: Neutral
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(CC)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCC2

InChI:

InChI=1/C23H29N2O3/c1-3-27-20-12-8-18(9-13-20)23(26)17-24(22-7-5-6-16-25(22)23)19-10-14-21(15-11-19)28-4-2/h8-15,26H,3-7,16-17H2,1-2H3/q+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.614 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -4.40501	SlogP: 4.1828	Reactive groups: 0

Topological Properties
Globularity: 0.155683	Sterimol/B1: 2.26508	Sterimol/B2: 3.90693	Sterimol/B3: 5.47554
Sterimol/B4: 9.82088	Sterimol/L: 18.2017

Surface and Volume Properties
Accessible surface: 684.966	Positive charged surface: 492.677	Negative charged surface: 192.288	Volume: 389.125
Hydrophobic surface: 576.999	Hydrophilic surface: 107.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.